Exchange-correlation integrator =============================== C++ definitions --------------- .. cpp:class:: template GauXC::XCIntegrator .. cpp:type:: matrix_type = MatrixType The type of matrix data expected by the integrator kernels. .. cpp:type:: value_type = matrix_type::value_type The scalar value type corresponding to the matrix type. .. cpp:function:: value_type integrate_den(const MatrixType& density_matrix) const Compute the total density to get the number of electrons. :param density_matrix: The input density matrix data. :returns: The computed total density. .. cpp:function:: value_type eval_exc(const MatrixType& density_matrix) const Compute the exchange-correlation energy for a given density matrix. :param density_matrix: The input density matrix data. :returns: The computed exchange-correlation energy. .. cpp:function:: value_type eval_exc(const MatrixType& density_matrix_s, const MatrixType& density_matrix_z) const Compute the exchange-correlation energy for a given density matrix. :param density_matrix_s: The input density matrix data for the spin-up component. :param density_matrix_z: The input density matrix data for the spin-down component. :returns: The computed exchange-correlation energy. .. cpp:function:: value_type eval_exc(const MatrixType& density_matrix_s, const MatrixType& density_matrix_z, const MatrixType& density_matrix_y, const MatrixType& density_matrix_x) const Compute the exchange-correlation energy for a given density matrix. :param density_matrix_s: The input density matrix data for the spin-up component. :param density_matrix_z: The input density matrix data for the spin-down component. :param density_matrix_y: The input density matrix data for the spin-y component. :param density_matrix_x: The input density matrix data for the spin-x component. :returns: The computed exchange-correlation energy. .. cpp:function:: std::tuple eval_exc_vxc(const MatrixType& density_matrix) Compute the exchange-correlation energy and potential for a given density matrix. :param density_matrix: The input density matrix data. :returns: The computed exchange-correlation energy and the computed exchange-correlation potential matrix. .. cpp:function:: std::tuple eval_exc_vxc(const MatrixType& density_matrix_s, const MatrixType& density_matrix_z) Compute the exchange-correlation energy and potential for a given density matrix. :param density_matrix_s: The input density matrix data for the spin-up component. :param density_matrix_z: The input density matrix data for the spin-down component. :returns: The computed exchange-correlation energy and the computed exchange-correlation potential matrices for the total and spin-polarization components. .. cpp:function:: std::tuple eval_exc_vxc_onedft(const MatrixType& density_matrix_s, const MatrixType& density_matrix_z, const OneDFTSettings settings) Compute the exchange-correlation energy and potential for a given density matrix. .. important:: This function is available if :c:macro:`GAUXC_HAS_ONEDFT` is defined or the CMake option :cmake:variable:`GAUXC_ENABLE_ONEDFT` is enabled. It requires a compatible checkpoint for the Skala implementation of the functional, which can be specified with the ``settings`` parameter. :param density_matrix_s: The input density matrix data for the spin-up component. :param density_matrix_z: The input density matrix data for the spin-down component. :param settings: The OneDFTSettings struct containing parameters for the Skala evaluation. :returns: The computed exchange-correlation energy and the computed exchange-correlation potential matrices for the total and spin-polarization components. .. cpp:function:: std::tuple eval_exc_vxc(const MatrixType& density_matrix_s, const MatrixType& density_matrix_z, const MatrixType& density_matrix_y, const MatrixType& density_matrix_x) Compute the exchange-correlation energy and potential for a given density matrix. :param density_matrix_s: The input density matrix data for the spin-up component. :param density_matrix_z: The input density matrix data for the spin-down component. :param density_matrix_y: The input density matrix data for the spin-y component. :param density_matrix_x: The input density matrix data for the spin-x component. :returns: The computed exchange-correlation energy and the computed exchange-correlation potential matrices for the total and spin-polarization components. .. cpp:class:: GauXC::XCIntegratorFactory A factory class for creating instances of the XCIntegrator class based on specified parameters. .. cpp:function:: XCIntegratorFactory(ExecutionSpace ex, std::string integrator_input_type, std::string integrator_kernel_name, std::string local_work_kernel_name, std::string reduction_kernel_name) Create a new XCIntegratorFactory instance with the specified execution space and kernel names. :param ex: The execution space for which to create integrators. :param integrator_input_type: The type of input data expected by the integrator kernels. :param integrator_kernel_name: The name of the kernel to use for the main integration step. :param local_work_kernel_name: The name of the kernel to use for computing local work sizes. :param reduction_kernel_name: The name of the kernel to use for reduction operations. .. cpp:function:: XCIntegrator get_instance(const ExchCXX::Functional& func, const LoadBalancer& lb) Get an instance of the XCIntegrator class for the specified functional and load balancer. :param func: The exchange-correlation functional for which to get the integrator instance. :param lb: The load balancer to use for the integrator instance. :returns: An instance of the XCIntegrator class initialized with the specified parameters. .. cpp:function:: std::shared_ptr get_shared_instance(const ExchCXX::Functional& func, const LoadBalancer& lb) Get a shared pointer to an instance of the XCIntegrator class for the specified functional and load balancer. :param func: The exchange-correlation functional for which to get the integrator instance. :param lb: The load balancer to use for the integrator instance. :returns: A shared pointer to an instance of the XCIntegrator class initialized with the specified parameters. .. cpp:struct:: GauXC::OneDFTSettings A struct containing settings for the Skala implementation of the exchange-correlation functional. .. cpp:member:: std::string model The model checkpoint to use for evaluating the exchange-correlation energy and potential with the Skala implementation. .. cpp:class:: ExchCXX::Functional A class representing an exchange-correlation functional in the ExchCXX library, which can be used with GauXC integrators. C bindings ---------- .. c:struct:: GauXCIntegrator Opaque type representing an exchange-correlation integrator instance. .. c:function:: GauXCIntegrator gauxc_integrator_new(GauXCStatus* status, const GauXCFunctional functional, const GauXCLoadBalancer lb, enum GauXC_ExecutionSpace ex, const char* integrator_input_type, const char* integrator_kernel_name, const char* local_work_kernel_name, const char* reduction_kernel_name) Create a new exchange-correlation integrator instance with the specified functional, load balancer, execution space, and kernel names. :param status: Pointer to a GauXCStatus struct where the status of the operation will be stored. :param functional: The exchange-correlation functional for which to create the integrator. :param lb: The load balancer to use for the integrator. :param ex: The execution space for which to create the integrator. :param integrator_input_type: The type of input data expected by the integrator kernels. :param integrator_kernel_name: The name of the kernel to use for the main integration step. :param local_work_kernel_name: The name of the kernel to use for computing local work sizes. :param reduction_kernel_name: The name of the kernel to use for reduction operations. :returns: A new GauXCIntegrator instance initialized with the specified parameters. .. c:function:: void gauxc_integrator_integrate_den(GauXCStatus* status, GauXCIntegrator integrator, const int64_t m, const int64_t n, const double* density_matrix, const int64_t ldp, double* den) Compute the total density to get the number of electrons :param status: Pointer to a GauXCStatus struct where the status of the operation will be stored. :param integrator: The GauXCIntegrator instance to use for the integration. :param m: The number of rows in the density matrix. :param n: The number of columns in the density matrix. :param density_matrix: Pointer to the input density matrix data. :param ldp: The leading dimension of the density matrix. :param den: Pointer to the output variable where the computed total density will be stored. .. c:function:: void gauxc_integrator_eval_exc_rks(GauXCStatus* status, GauXCIntegrator integrator, const int64_t m, const int64_t n, const double* density_matrix, const int64_t ldp, double* exc) Compute the exchange-correlation energy for a given density matrix. :param status: Pointer to a GauXCStatus struct where the status of the operation will be stored. :param integrator: The GauXCIntegrator instance to use for the integration. :param m: The number of rows in the density matrix. :param n: The number of columns in the density matrix. :param density_matrix: Pointer to the input density matrix data. :param ldp: The leading dimension of the density matrix. :param exc: Pointer to the output variable where the computed exchange-correlation energy will be stored. .. c:function:: void gauxc_integrator_eval_exc_uks(GauXCStatus* status, GauXCIntegrator integrator, const int64_t m, const int64_t n, const double* density_matrix_s, const int64_t ldp_s, const double* density_matrix_z, const int64_t ldp_z, double* exc) Compute the exchange-correlation energy for a given density matrix. :param status: Pointer to a GauXCStatus struct where the status of the operation will be stored. :param integrator: The GauXCIntegrator instance to use for the integration. :param m: The number of rows in the density matrix. :param n: The number of columns in the density matrix. :param density_matrix_s: Pointer to the input density matrix data. :param ldp_s: The leading dimension of the density matrix. :param density_matrix_z: Pointer to the input density matrix data. :param ldp_z: The leading dimension of the density matrix. :param exc: Pointer to the output variable where the computed exchange-correlation energy will be stored. .. c:function:: void gauxc_integrator_eval_exc_gks(GauXCStatus* status, GauXCIntegrator integrator, const int64_t m, const int64_t n, const double* density_matrix_s, const int64_t ldp_s, const double* density_matrix_z, const int64_t ldp_z, const double* density_matrix_y, const int64_t ldp_y, const double* density_matrix_x, const int64_t ldp_x, double* exc) Compute the exchange-correlation energy for a given density matrix. :param status: Pointer to a GauXCStatus struct where the status of the operation will be stored. :param integrator: The GauXCIntegrator instance to use for the integration. :param m: The number of rows in the density matrix. :param n: The number of columns in the density matrix. :param density_matrix_s: Pointer to the input density matrix data. :param ldp_s: The leading dimension of the density matrix. :param density_matrix_z: Pointer to the input density matrix data. :param ldp_z: The leading dimension of the density matrix. :param density_matrix_y: Pointer to the input density matrix data. :param ldp_y: The leading dimension of the density matrix. :param density_matrix_x: Pointer to the input density matrix data. :param ldp_x: The leading dimension of the density matrix. :param exc: Pointer to the output variable where the computed exchange-correlation energy will be stored. .. c:function:: void gauxc_integrator_eval_exc_vxc_rks(GauXCStatus* status, GauXCIntegrator integrator, const int64_t m, const int64_t n, const double* density_matrix, const int64_t ldp, double* exc, double* vxc_matrix, const int64_t ldp_vxc) Compute the exchange-correlation energy and potential for a given density matrix. :param status: Pointer to a GauXCStatus struct where the status of the operation will be stored. :param integrator: The GauXCIntegrator instance to use for the integration. :param m: The number of rows in the density matrix. :param n: The number of columns in the density matrix. :param density_matrix: Pointer to the input density matrix data. :param ldp: The leading dimension of the density matrix. :param exc: Pointer to the output variable where the computed exchange-correlation energy will be stored. :param vxc_matrix: Pointer to the output array where the computed exchange-correlation potential matrix will be stored. :param ldp_vxc: The leading dimension of the vxc_matrix array. .. c:function:: void gauxc_integrator_eval_exc_vxc_uks(GauXCStatus* status, GauXCIntegrator integrator, const int64_t m, const int64_t n, const double* density_matrix_s, const int64_t ldp_s, const double* density_matrix_z, const int64_t ldp_z, double* exc, double* vxc_matrix_s, const int64_t ldp_vxc_s, double* vxc_matrix_z, const int64_t ldp_vxc_z) Compute the exchange-correlation energy and potential for a given density matrix. :param status: Pointer to a GauXCStatus struct where the status of the operation will be stored. :param integrator: The GauXCIntegrator instance to use for the integration. :param m: The number of rows in the density matrix. :param n: The number of columns in the density matrix. :param density_matrix_s: Pointer to the input density matrix data. :param ldp_s: The leading dimension of the density matrix. :param density_matrix_z: Pointer to the input density matrix data. :param ldp_z: The leading dimension of the density matrix. :param exc: Pointer to the output variable where the computed exchange-correlation energy will be stored. :param vxc_matrix_s: Pointer to the output array where the computed exchange-correlation potential matrix for the spin-up component will be stored. :param ldp_vxc_s: The leading dimension of the vxc_matrix_s array. :param vxc_matrix_z: Pointer to the output array where the computed exchange-correlation potential matrix for the spin-down component will be stored. :param ldp_vxc_z: The leading dimension of the vxc_matrix_z array. .. c:function:: void gauxc_integrator_eval_exc_vxc_onedft_uks(GauXCStatus* status, GauXCIntegrator integrator, const int64_t m, const int64_t n, const double* density_matrix_s, const int64_t ldp_s, const double* density_matrix_z, const int64_t ldp_z, const char* model, double* exc, double* vxc_matrix_s, const int64_t ldp_vxc_s, double* vxc_matrix_z, const int64_t ldp_vxc_z) Compute the exchange-correlation energy and potential for a given density matrix. .. important:: This function is available if :c:macro:`GAUXC_HAS_ONEDFT` is defined or the CMake option :cmake:variable:`GAUXC_ENABLE_ONEDFT` is enabled. It requires a compatible checkpoint for the Skala implementation of the functional, which can be specified with the ``model`` parameter. :param status: Pointer to a GauXCStatus struct where the status of the operation will be stored. :param integrator: The GauXCIntegrator instance to use for the integration. :param m: The number of rows in the density matrix. :param n: The number of columns in the density matrix. :param density_matrix_s: Pointer to the input density matrix data. :param ldp_s: The leading dimension of the density matrix. :param density_matrix_z: Pointer to the input density matrix data. :param ldp_z: The leading dimension of the density matrix. :param model: The model checkpoint to use for evaluating the exchange-correlation energy and potential. :param exc: Pointer to the output variable where the computed exchange-correlation energy will be stored. :param vxc_matrix_s: Pointer to the output array where the computed exchange-correlation potential matrix for the spin-up component will be stored. :param ldp_vxc_s: The leading dimension of the vxc_matrix_s array. :param vxc_matrix_z: Pointer to the output array where the computed exchange-correlation potential matrix for the spin-down component will be stored. :param ldp_vxc_z: The leading dimension of the vxc_matrix_z array. .. c:function:: void gauxc_integrator_eval_exc_vxc_gks(GauXCStatus* status, GauXCIntegrator integrator, const int64_t m, const int64_t n, const double* density_matrix_s, const int64_t ldp_s, const double* density_matrix_z, const int64_t ldp_z, const double* density_matrix_y, const int64_t ldp_y, const double* density_matrix_x, const int64_t ldp_x, double* exc, double* vxc_matrix_s, const int64_t ldp_vxc_s, double* vxc_matrix_z, const int64_t ldp_vxc_z, double* vxc_matrix_y, const int64_t ldp_vxc_y, double* vxc_matrix_x, const int64_t ldp_vxc_x) Compute the exchange-correlation energy and potential for a given density matrix. :param status: Pointer to a GauXCStatus struct where the status of the operation will be stored. :param integrator: The GauXCIntegrator instance to use for the integration. :param m: The number of rows in the density matrix. :param n: The number of columns in the density matrix. :param density_matrix_s: Pointer to the input density matrix data. :param ldp_s: The leading dimension of the density matrix. :param density_matrix_z: Pointer to the input density matrix data. :param ldp_z: The leading dimension of the density matrix. :param density_matrix_y: Pointer to the input density matrix data. :param ldp_y: The leading dimension of the density matrix. :param density_matrix_x: Pointer to the input density matrix data. :param ldp_x: The leading dimension of the density matrix. :param exc: Pointer to the output variable where the computed exchange-correlation energy will be stored. :param vxc_matrix_s: Pointer to the output array where the computed exchange-correlation potential matrix for the spin-up component will be stored. :param ldp_vxc_s: The leading dimension of the vxc_matrix_s array. :param vxc_matrix_z: Pointer to the output array where the computed exchange-correlation potential matrix for the spin-down component will be stored. :param ldp_vxc_z: The leading dimension of the vxc_matrix_z array. :param vxc_matrix_y: Pointer to the output array where the computed exchange-correlation potential matrix for the spin-y component will be stored. :param ldp_vxc_y: The leading dimension of the vxc_matrix_y array. :param vxc_matrix_x: Pointer to the output array where the computed exchange-correlation potential matrix for the spin-x component will be stored. :param ldp_vxc_x: The leading dimension of the vxc_matrix_x array. .. c:function:: void gauxc_integrator_delete(GauXCStatus* status, GauXCIntegrator* integrator) Delete an exchange-correlation integrator instance. :param status: Pointer to a GauXCStatus struct where the status of the operation will be stored. :param integrator: Pointer to the GauXCIntegrator instance to be deleted. .. c:struct:: GauXCFunctional Opaque type representing an exchange-correlation functional in the GauXC C API, which can be used with GauXC integrators. Fortran bindings ---------------- .. f:module:: gauxc_integrator :synopsis: Fortran bindings for GauXC exchange-correlation integrator objects. .. f:currentmodule:: gauxc_integrator .. f:type:: gauxc_integrator_type Opaque type representing an exchange-correlation integrator instance in the GauXC Fortran API. Available in the module :f:mod:`gauxc_integrator`. .. f:function:: gauxc_integrator_new(status, functional, lb, ex[, integrator_input_type, integrator_kernel_name, local_work_kernel_name, reduction_kernel_name]) Create a new exchange-correlation integrator instance with the specified functional, load balancer, execution space, and kernel names. :param type(gauxc_status_type) status: A variable to store the status of the operation. :param type(gauxc_functional_type) functional: The exchange-correlation functional for which to create the integrator. :param type(gauxc_load_balancer_type) lb: The load balancer to use for the integrator. :param integer(c_int) ex: The execution space for which to create the integrator. :optional character(len=*) integrator_input_type: The type of input data expected by the integrator kernels. Default: "Replicated" :optional character(len=*) integrator_kernel_name: The name of the kernel to use for the main integration step. Default: "Default" :optional character(len=*) local_work_kernel_name: The name of the kernel to use for computing local work sizes. Default: "Default" :optional character(len=*) reduction_kernel_name: The name of the kernel to use for reduction operations. Default: "Default" :returns type(gauxc_integrator_type): A new gauxc_integrator_type object initialized with the specified parameters. .. f:subroutine:: gauxc_integrator_integrate_den(status, integrator, density_matrix, den) Compute the total density to get the number of electrons. :param type(gauxc_status_type) status: A variable to store the status of the operation. :param type(gauxc_integrator_type) integrator: The GauXCIntegrator instance to use for the integration. :param real(c_double) density_matrix [dimension(:,:)]: The input density matrix data. :param real(c_double) den: Output variable where the computed total density will be stored. .. f:subroutine:: gauxc_integrator_eval_exc_rks(status, integrator, density_matrix, exc) Compute the exchange-correlation energy for a given density matrix. Part of the :f:func:`gauxc_eval_exc` interface. :param type(gauxc_status_type) status: A variable to store the status of the operation. :param type(gauxc_integrator_type) integrator: The GauXCIntegrator instance to use for the integration. :param real(c_double) density_matrix [dimension(:,:)]: The input density matrix data. :param real(c_double) exc: Output variable where the computed exchange-correlation energy will be stored. .. f:subroutine:: gauxc_integrator_eval_exc_uks(status, integrator, density_matrix_s, density_matrix_z, exc) Compute the exchange-correlation energy for a given density matrix. Part of the :f:func:`gauxc_eval_exc` interface. :param type(gauxc_status_type) status: A variable to store the status of the operation. :param type(gauxc_integrator_type) integrator: The GauXCIntegrator instance to use for the integration. :param real(c_double) density_matrix_s [dimension(:,:)]: The input density matrix data for the spin-up component. :param real(c_double) density_matrix_z [dimension(:,:)]: The input density matrix data for the spin-down component. :param real(c_double) exc: Output variable where the computed exchange-correlation energy will be stored. .. f:subroutine:: gauxc_integrator_eval_exc_gks(status, integrator, density_matrix_s, density_matrix_z, density_matrix_y, density_matrix_x, exc) Compute the exchange-correlation energy for a given density matrix. Part of the :f:func:`gauxc_eval_exc` interface. :param type(gauxc_status_type) status: A variable to store the status of the operation. :param type(gauxc_integrator_type) integrator: The GauXCIntegrator instance to use for the integration. :param real(c_double) density_matrix_s [dimension(:,:)]: The input density matrix data for the spin-up component. :param real(c_double) density_matrix_z [dimension(:,:)]: The input density matrix data for the spin-down component. :param real(c_double) density_matrix_y [dimension(:,:)]: The input density matrix data for the spin-y component. :param real(c_double) density_matrix_x [dimension(:,:)]: The input density matrix data for the spin-x component. :param real(c_double) exc: Output variable where the computed exchange-correlation energy will be stored. .. f:subroutine:: gauxc_integrator_eval_exc_vxc_rks(status, integrator, density_matrix, exc, vxc_matrix, ldp_vxc) Compute the exchange-correlation energy and potential for a given density matrix. Part of the :f:func:`gauxc_eval_exc_vxc` interface. :param type(gauxc_status_type) status: A variable to store the status of the operation. :param type(gauxc_integrator_type) integrator: The GauXCIntegrator instance to use for the integration. :param real(c_double) density_matrix [dimension(:,:)]: The input density matrix data. :param real(c_double) exc: Output variable where the computed exchange-correlation energy will be stored. :param real(c_double) vxc_matrix [dimension(:,:)]: Output array where the computed exchange-correlation potential matrix will be stored. :param integer(c_int64_t) ldp_vxc: The leading dimension of the vxc_matrix array. .. f:subroutine:: gauxc_integrator_eval_exc_vxc_uks(status, integrator, density_matrix_s, density_matrix_z, exc, vxc_matrix_s, vxc_matrix_z) Compute the exchange-correlation energy and potential for a given density matrix. Part of the :f:func:`gauxc_eval_exc_vxc` interface. :param type(gauxc_status_type) status: A variable to store the status of the operation. :param type(gauxc_integrator_type) integrator: The GauXCIntegrator instance to use for the integration. :param real(c_double) density_matrix_s [dimension(:,:)]: The input density matrix data for the spin-up component. :param real(c_double) density_matrix_z [dimension(:,:)]: The input density matrix data for the spin-down component. :param real(c_double) exc: Output variable where the computed exchange-correlation energy will be stored. :param real(c_double) vxc_matrix_s [dimension(:,:)]: Output array where the computed exchange-correlation potential matrix for the spin-up component will be stored. :param real(c_double) vxc_matrix_z [dimension(:,:)]: Output array where the computed exchange-correlation potential matrix for the spin-down component will be stored. .. f:subroutine:: gauxc_integrator_eval_exc_vxc_onedft_uks(status, integrator, density_matrix_s, density_matrix_z, model, exc, vxc_matrix_s, vxc_matrix_z) Compute the exchange-correlation energy and potential for a given density matrix. Part of the :f:func:`gauxc_eval_exc_vxc` interface. .. important:: This function is available if :c:macro:`GAUXC_HAS_ONEDFT` is defined or the CMake option :cmake:variable:`GAUXC_ENABLE_ONEDFT` is enabled. It requires a compatible checkpoint for the Skala implementation of the functional, which can be specified with the ``model`` parameter. :param type(gauxc_status_type) status: A variable to store the status of the operation. :param type(gauxc_integrator_type) integrator: The GauXCIntegrator instance to use for the integration. :param real(c_double) density_matrix_s [dimension(:,:)]: The input density matrix data for the spin-up component. :param real(c_double) density_matrix_z [dimension(:,:)]: The input density matrix data for the spin-down component. :param character(len=*) model: The model checkpoint to use for evaluating the exchange-correlation energy and potential. :param real(c_double) exc: Output variable where the computed exchange-correlation energy will be stored. :param real(c_double) vxc_matrix_s [dimension(:,:)]: Output array where the computed exchange-correlation potential matrix for the spin-up component will be stored. :param real(c_double) vxc_matrix_z [dimension(:,:)]: Output array where the computed exchange-correlation potential matrix for the spin-down component will be stored. .. f:subroutine:: gauxc_integrator_eval_exc_vxc_gks(status, integrator, density_matrix_s, density_matrix_z, density_matrix_y, density_matrix_x, exc, vxc_matrix_s, vxc_matrix_z, vxc_matrix_y, vxc_matrix_x) Compute the exchange-correlation energy and potential for a given density matrix. Part of the :f:func:`gauxc_eval_exc_vxc` interface. :param type(gauxc_status_type) status: A variable to store the status of the operation. :param type(gauxc_integrator_type) integrator: The GauXCIntegrator instance to use for the integration. :param real(c_double) density_matrix_s [dimension(:,:)]: The input density matrix data for the spin-up component. :param real(c_double) density_matrix_z [dimension(:,:)]: The input density matrix data for the spin-down component. :param real(c_double) density_matrix_y [dimension(:,:)]: The input density matrix data for the spin-y component. :param real(c_double) density_matrix_x [dimension(:,:)]: The input density matrix data for the spin-x component. :param real(c_double) exc: Output variable where the computed exchange-correlation energy will be stored. :param real(c_double) vxc_matrix_s [dimension(:,:)]: Output array where the computed exchange-correlation potential matrix for the spin-up component will be stored. :param real(c_double) vxc_matrix_z [dimension(:,:)]: Output array where the computed exchange-correlation potential matrix for the spin-down component will be stored. :param real(c_double) vxc_matrix_y [dimension(:,:)]: Output array where the computed exchange-correlation potential matrix for the spin-y component will be stored. :param real(c_double) vxc_matrix_x [dimension(:,:)]: Output array where the computed exchange-correlation potential matrix for the spin-x component will be stored. .. f:currentmodule:: gauxc_xc_functional .. f:type:: gauxc_functional_type Opaque type representing an exchange-correlation functional in the GauXC Fortran API, which can be used with GauXC integrators.